2-[2-(prop-2-yn-1-yloxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46337
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: C(#C)COCCC1NCCCC1.Cl
• Canonical SMILES: C#CCOCCC1CCCCN1.Cl
• InChI: InChI=1S/C10H17NO.ClH/c1-2-8-12-9-6-10-5-3-4-7-11-10;/h1,10-11H,3-9H2;1H
• InChIKey: AAZDGQWYXYFRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(prop-2-yn-1-yloxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(prop-2-yn-1-yloxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-(2-Propynyloxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560224
• PubChem SID: 162051100
• PubChem CID: 53408873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2732422
• LogD (pH = 7.4): -1.8162783
• Log P: 0.958322
• Molar Refractivity: 49.9947 cm^3
• Polarizability: 19.542713 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false